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PUBCHEM-ZINC05925448

 MMsINC code: MMs03446183
Type: Neutral
Formula: C8H18N2O3S
SMILES:   S(=O)(=[NH])(C(CC)C)CCC(N)C(O)=O
InChI:   InChI=1/C8H18N2O3S/c1-3-6(2)14(10,13)5-4-7(9)8(11)12/h6-7,10H,3-5,9H2,1-2H3,(H,11,12)/t6-,7-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=44.9203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.309 g/mol  logS: -0.57628  SlogP: 0.0692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803346  Sterimol/B1: 2.05616  Sterimol/B2: 2.78703  Sterimol/B3: 4.03173
  Sterimol/B4: 5.50712  Sterimol/L: 12.9075 
 
 Surface and Volume Properties
  Accessible surface: 430.101  Positive charged surface: 283.206  Negative charged surface: 146.895  Volume: 206.25
  Hydrophobic surface: 192.182  Hydrophilic surface: 237.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.